Rapid approach to new scaffold generation

November 12^th, 11am - 1pm

Scaffold hopping remains a central task in medicinal chemistry for generating and protecting intellectual property. This hands-on workshop will focus on quickly generating novel ideas and bioisosteres for molecule cores using Spark. The standard functionality of Spark™ as well as advanced search options will be presented. Topics include the choice of databases to search, how to link searches and results to available databases, using excluded volumes, field point and pharmacophore constraints to incorporate relevant protein information in the search.

Hands-on: If you wish to follow along in this hands-on workshop then please bring a laptop (a download link to Spark will be provided before the event if needed)

Why attend: Learn essential skills to enhance your comp chem toolbox; Facilitate increased engagement with your computational chemistry team; Network with peers; Meet Cresset experts

Who should attend: Medicinal, synthetic and computational chemists. Some familiarity with Spark an advantage.

Location: Charles Room, 14th Floor, CIC, 1 Broadway, Cambridge MA

Register

Complete registration form to secure your place at this workshop.

Location

Charles Room, 14th Floor, CIC, 1 Broadway, Cambridge MA.

• December 10^th • Using machine learning and other methods to build predictive QSAR models
• January 14^th • Exploring accessible R-groups using electrostatics and shape